2-Methyl-2-propanyl [(1R)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl]carbamate
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Identification
- Generic Name
- 2-Methyl-2-propanyl [(1R)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl]carbamate
- DrugBank Accession Number
- DB08336
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 241.2869
Monoisotopic: 241.142641489 - Chemical Formula
- C11H19N3O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-lactamase Not Available Escherichia coli (strain K12) - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 1,3,4-oxadiazoles. These are compounds containing an oxadiazole ring with the oxygen and the two nitrogen atoms at positions 1, 3, and 4, respectively.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Oxadiazoles
- Direct Parent
- 1,3,4-oxadiazoles
- Alternative Parents
- Heteroaromatic compounds / Carbamate esters / Organic carbonic acids and derivatives / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- 1,3,4-oxadiazole / Aromatic heteromonocyclic compound / Azacycle / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- PARUDDGQWSBIIO-MRVPVSSYSA-N
- InChI
- InChI=1S/C11H19N3O3/c1-7(2)8(9-14-12-6-16-9)13-10(15)17-11(3,4)5/h6-8H,1-5H3,(H,13,15)/t8-/m1/s1
- IUPAC Name
- tert-butyl N-[(1R)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl]carbamate
- SMILES
- [H]N(C(=O)OC(C)(C)C)[C@]([H])(C(C)C)C1=NN=CO1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937140
- PubChem Substance
- 99444807
- ChemSpider
- 25058100
- ZINC
- ZINC000053683093
- PDBe Ligand
- OX6
- PDB Entries
- 2pu4
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.49 mg/mL ALOGPS logP 1.2 ALOGPS logP 1.1 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 12.85 Chemaxon pKa (Strongest Basic) -2.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 77.25 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 63.15 m3·mol-1 Chemaxon Polarizability 25.25 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9698 Caco-2 permeable - 0.5293 P-glycoprotein substrate Non-substrate 0.7443 P-glycoprotein inhibitor I Non-inhibitor 0.5529 P-glycoprotein inhibitor II Non-inhibitor 0.8809 Renal organic cation transporter Non-inhibitor 0.9502 CYP450 2C9 substrate Non-substrate 0.8753 CYP450 2D6 substrate Non-substrate 0.8344 CYP450 3A4 substrate Substrate 0.508 CYP450 1A2 substrate Non-inhibitor 0.6254 CYP450 2C9 inhibitor Non-inhibitor 0.6925 CYP450 2D6 inhibitor Non-inhibitor 0.8826 CYP450 2C19 inhibitor Non-inhibitor 0.6589 CYP450 3A4 inhibitor Non-inhibitor 0.8528 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6017 Ames test Non AMES toxic 0.7024 Carcinogenicity Non-carcinogens 0.7384 Biodegradation Not ready biodegradable 0.9937 Rat acute toxicity 2.9844 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9945 hERG inhibition (predictor II) Non-inhibitor 0.9662
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a6u-9800000000-3f5fe7db51ca1b6f8504 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-1910000000-b68fe7c62028a8bd14df Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-45fdfcd207599256708b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00vl-4900000000-8a233a6bd399c3411b82 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00r7-5900000000-d26297769df68572b1be Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0005-9100000000-ee6ba4b60b1138d1a4af Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a59-9200000000-b753a2078c4ca65cf73d Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 156.0378 predictedDeepCCS 1.0 (2019) [M+H]+ 158.3958 predictedDeepCCS 1.0 (2019) [M+Na]+ 164.92128 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBeta-lactamase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Beta-lactamase activity
- Specific Function
- This protein is a serine beta-lactamase with a substrate specificity for cephalosporins.
- Gene Name
- ampC
- Uniprot ID
- P00811
- Uniprot Name
- Beta-lactamase
- Molecular Weight
- 41555.3 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:30 / Updated at June 12, 2020 16:52